2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one

C16H19N3O2S — CID 135414573

IUPAC2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one
SMILESCC1CCN(C(=O)CSc2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C16H19N3O2S/c1-11-6-8-19(9-7-11)14(20)10-22-16-17-13-5-3-2-4-12(13)15(21)18-16/h2-5,11H,6-10H2,1H3,(H,17,18,21)
InChIKeyVVBZBGQMEHOBGW-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.27
Rot. Bonds3

About 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one

2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one (PubChem CID 135414573) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one
PubChem CID135414573
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one
SMILESCC1CCN(C(=O)CSc2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C16H19N3O2S/c1-11-6-8-19(9-7-11)14(20)10-22-16-17-13-5-3-2-4-12(13)15(21)18-16/h2-5,11H,6-10H2,1H3,(H,17,18,21)
InChIKeyVVBZBGQMEHOBGW-UHFFFAOYSA-N
XLogP2.27
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one?
The IUPAC name of 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one (CID 135414573) is 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one?
The canonical SMILES for 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one is CC1CCN(C(=O)CSc2nc3ccccc3c(=O)[nH]2)CC1.
What is the InChIKey of 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one?
The InChIKey is VVBZBGQMEHOBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-11-6-8-19(9-7-11)14(20)10-22-16-17-13-5-3-2-4-12(13)15(21)18-16/h2-5,11H,6-10H2,1H3,(H,17,18,21).
What are the key properties of 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one?
2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one has a molecular weight of 317.41 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one is sourced from PubChem (CID 135414573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).